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ENAMINE-ZINC04513093

 MMsINC code: MMs01544309
Type: Neutral
Formula: C20H18ClN3O5
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2ccc(cc2)C(OC)=O)C1=O)C
InChI:   InChI=1/C20H18ClN3O5/c1-20(14-5-3-4-6-15(14)21)18(27)24(19(28)23-20)11-16(25)22-13-9-7-12(8-10-13)17(26)29-2/h3-10H,11H2,1-2H3,(H,22,25)(H,23,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.833 g/mol  logS: -5.24205  SlogP: 2.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441728  Sterimol/B1: 2.78122  Sterimol/B2: 2.91981  Sterimol/B3: 4.8847
  Sterimol/B4: 6.76332  Sterimol/L: 20.2348 
 
 Surface and Volume Properties
  Accessible surface: 657.445  Positive charged surface: 380.983  Negative charged surface: 276.462  Volume: 360.375
  Hydrophobic surface: 481.461  Hydrophilic surface: 175.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.